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BDBM16819 (2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}-2-[(2,6-dichlorophenyl)formamido]propanoic acid::pyridazinone-based antagonist, 21

SMILES: Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O

InChI Key: InChIKey=AVPVBJWFJVXXIM-NRFANRHFSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16819   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair